(4-tert-butylphenyl) 4-chlorobenzoate

C17H17ClO2 — CID 587391

IUPAC(4-tert-butylphenyl) 4-chlorobenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO2/c1-17(2,3)13-6-10-15(11-7-13)20-16(19)12-4-8-14(18)9-5-12/h4-11H,1-3H3
InChIKeyDZZVQFKMFBXEIB-UHFFFAOYSA-N
MW288.77 g/mol
LogP4.86
Rot. Bonds2

About (4-tert-butylphenyl) 4-chlorobenzoate

(4-tert-butylphenyl) 4-chlorobenzoate (PubChem CID 587391) has the molecular formula C17H17ClO2 and a molecular weight of 288.77 g/mol. Its IUPAC name is (4-tert-butylphenyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 4-chlorobenzoate
PubChem CID587391
Molecular FormulaC17H17ClO2
Molecular Weight288.77 g/mol
Exact Mass288.09
IUPAC Name(4-tert-butylphenyl) 4-chlorobenzoate
SMILESCC(C)(C)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClO2/c1-17(2,3)13-6-10-15(11-7-13)20-16(19)12-4-8-14(18)9-5-12/h4-11H,1-3H3
InChIKeyDZZVQFKMFBXEIB-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
[4-[(4-chlorophenyl)carbamoyl]phenyl] 4-tert-butylbenzoate
CID 19181144
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
phenyl 4-tert-butylbenzoate
CID 733785
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
(4-ethylphenyl) 4-chlorobenzoate
CID 695931
[4-(4-fluorobenzoyl)phenyl] 4-tert-butylbenzoate
CID 7931111
(4-tert-butylphenyl) 4-[[[4-(4-tert-butylphenoxy)carbonylphenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoate
CID 124907910
(4-propoxycarbonylphenyl) 4-tert-butylbenzoate
CID 4941842
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 4-chlorobenzoate?
The IUPAC name of (4-tert-butylphenyl) 4-chlorobenzoate (CID 587391) is (4-tert-butylphenyl) 4-chlorobenzoate.
What is the SMILES notation for (4-tert-butylphenyl) 4-chlorobenzoate?
The canonical SMILES for (4-tert-butylphenyl) 4-chlorobenzoate is CC(C)(C)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 4-chlorobenzoate?
The InChIKey is DZZVQFKMFBXEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO2/c1-17(2,3)13-6-10-15(11-7-13)20-16(19)12-4-8-14(18)9-5-12/h4-11H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 4-chlorobenzoate?
(4-tert-butylphenyl) 4-chlorobenzoate has a molecular weight of 288.77 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 4-chlorobenzoate is sourced from PubChem (CID 587391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).